Results 211 to 220 of about 846,838 (328)

Conformational Trajectory of the Molecular Chameleon Grazoprevir from Formulation to Target‐Bound

Chemistry – A European Journal, EarlyView.
ABSTRACT Macrocycles represent a promising class of beyond‐rule‐of‐5 (bRo5) therapeutics, capable of targeting proteins traditionally considered undruggable by conventional small molecules. Macrocycles exhibit intrinsic flexibility and often display a “chameleon‐like” ability to adapt to their environment, thereby enhancing their oral bioavailability ...
Lianne H. E. Wieske, Guanhong Bu, Máté Erdélyi, Jan Kihlberg, Tamir Gonen, Emma Rova Danelius   +5 more
wiley   +1 more source

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

Chemistry – A European Journal, EarlyView.
Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain, Max Pinheiro Jr., Matheus de Oliveira Bispo, Mario Barbatti   +3 more
wiley   +1 more source

Development of PMMA based polymer composite incorporating WO₃ for gamma radiation shielding using synthesis and Monte Carlo simulation. [PDF]

Sci Rep
Mokhtari Dorostkar M, Abdi Saray A.
europepmc   +1 more source

Nonlinear Active Site Dynamic Behavior Over In Situ Generated Working Zeolites

Chemie Ingenieur Technik, EarlyView.
The methoxymethyl mechanism over α, β, and γ site ensembles and the dynamic site‐interconversion mechanism reduce the induction period of propylene formation. The methoxymethyl mechanism acts on site ensemble α generating surface methoxy species (SMS), which, through the dynamic site‐interconversion mechanism, lead to SMS on site ensembles β and γ that
Toyin Omojola
wiley   +1 more source

A Nonparametric Population Pharmacokinetic Model of Selumetinib in Pediatric Patients Diagnosed With Neurofibromatosis-I or Plexiform Neurofibromas. [PDF]

CPT Pharmacometrics Syst Pharmacol
Köllő Z, Kovács J, Neely MN, Vásárhelyi B, Brückner E, Szabo AJ, Garami M, Karvaly GB.   +7 more
europepmc   +1 more source

Monte Carlo sensitivity analysis of land surface parameters using the Variable Infiltration Capacity model

, 2007
E. Demaria, Bart Nijssen, Thorsten Wagener   +2 more
semanticscholar   +1 more source

On subset least squares estimation and prediction in vector autoregressive models with exogenous variables

Canadian Journal of Statistics, EarlyView.
Abstract We establish the consistency and the asymptotic distribution of the least squares estimators of the coefficients of a subset vector autoregressive process with exogenous variables (VARX). Using a martingale central limit theorem, we derive the asymptotic normal distribution of the estimators. Diagnostic checking is discussed using kernel‐based
Pierre Duchesne, Thanh‐Liem Huynh, Mylène Oscar   +2 more
wiley   +1 more source

Sparse Bayesian multidimensional scaling(s). [PDF]

Comput Stat
Sheth A, Smith A, Holbrook AJ.
europepmc   +1 more source

When Dihedral Angles Mask Denticity in Molecular Conductance

ChemPhysChem, EarlyView.
This study tests whether higher molecule–electrode denticity increases conductance in single‐molecule junctions. Using nonequilibrium Green's function technique in conjunction with density functional theory simulations and mechanically controlled break‐junction experiments on a tetradentate N‐heterohexacene, it is found that conductance depends mainly ...
Kevin Batzinger, Dylan Dyer, M. D. Hashan C. Peiris, Tarek H. El‐Assaad, Rashmi Yohani Amarakoon Arachchige, Sam LaMotte, Dominic V. McGrath, Oliver L.A. Monti, Manuel Smeu   +8 more
wiley   +1 more source